FMO DATABASE

FMODB ID: V21N1

Calculation Name: 1I7X-D-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I7X

Chain ID: D

ChEMBL ID:

UniProt ID: P09803

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	69
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-235254.409813
FMO2-HF: Nuclear repulsion	209261.873953
FMO2-HF: Total energy	-25992.535859
FMO2-MP2: Total energy	-26068.591606

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(D:629:ACE )

Summations of interaction energy for fragment #1(D:629:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.651	0.481	-0.004	-0.533	-0.594	-0.002

Interaction energy analysis for fragmet #1(D:629:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.012

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	D	631	ASN	0	-0.008	0.008	3.862	0.610	1.685	-0.005	-0.461	-0.608	-0.002
4	D	632	ASP	-1	-0.846	-0.937	6.266	-0.527	-0.527	0.000	0.000	0.000	0.000
5	D	633	VAL	0	-0.043	-0.019	9.622	0.103	0.103	0.000	0.000	0.000	0.000
6	D	634	ALA	0	0.025	0.019	12.663	0.005	0.005	0.000	0.000	0.000	0.000
7	D	635	PRO	0	-0.010	-0.010	16.195	0.008	0.008	0.000	0.000	0.000	0.000
8	D	636	NME	0	-0.044	0.000	19.079	0.015	0.015	0.000	0.000	0.000	0.000
9	D	653	ACE	0	0.009	-0.010	47.580	0.000	0.000	0.000	0.000	0.000	0.000
10	D	654	GLY	0	0.008	-0.009	44.898	0.001	0.001	0.000	0.000	0.000	0.000
11	D	655	ASN	0	-0.006	0.008	42.945	-0.001	-0.001	0.000	0.000	0.000	0.000
12	D	656	PHE	0	0.042	0.021	39.143	-0.001	-0.001	0.000	0.000	0.000	0.000
13	D	657	ILE	0	0.023	-0.003	37.105	-0.002	-0.002	0.000	0.000	0.000	0.000
14	D	658	ASP	-1	-0.900	-0.958	37.081	-0.039	-0.039	0.000	0.000	0.000	0.000
15	D	659	GLU	-1	-1.022	-0.997	38.411	-0.041	-0.041	0.000	0.000	0.000	0.000
16	D	660	ASN	0	-0.081	-0.045	34.617	-0.001	-0.001	0.000	0.000	0.000	0.000
17	D	661	LEU	0	0.007	0.019	32.107	-0.001	-0.001	0.000	0.000	0.000	0.000
18	D	662	LYS	1	0.987	0.977	32.272	0.046	0.046	0.000	0.000	0.000	0.000
19	D	663	ALA	0	-0.007	0.010	31.620	-0.004	-0.004	0.000	0.000	0.000	0.000
20	D	664	ALA	0	-0.013	-0.010	28.991	-0.004	-0.004	0.000	0.000	0.000	0.000
21	D	665	ASP	-1	-0.923	-0.946	27.526	-0.072	-0.072	0.000	0.000	0.000	0.000
22	D	666	SER	0	-0.119	-0.065	26.884	-0.009	-0.009	0.000	0.000	0.000	0.000
23	D	667	ASP	-1	-0.793	-0.864	25.039	-0.090	-0.090	0.000	0.000	0.000	0.000
24	D	668	PRO	0	-0.033	-0.037	23.976	-0.011	-0.011	0.000	0.000	0.000	0.000
25	D	669	THR	0	-0.128	-0.079	21.818	-0.013	-0.013	0.000	0.000	0.000	0.000
26	D	670	ALA	0	0.012	0.009	21.019	0.006	0.006	0.000	0.000	0.000	0.000
27	D	671	PRO	0	-0.065	-0.015	16.770	-0.016	-0.016	0.000	0.000	0.000	0.000
28	D	672	PRO	0	-0.051	-0.021	14.885	0.016	0.016	0.000	0.000	0.000	0.000
29	D	673	TYR	0	0.011	-0.014	13.823	0.027	0.027	0.000	0.000	0.000	0.000
30	D	674	ASP	-1	-0.885	-0.925	13.071	-0.405	-0.405	0.000	0.000	0.000	0.000
31	D	675	SER	0	-0.031	-0.033	8.349	-0.163	-0.163	0.000	0.000	0.000	0.000
32	D	676	LEU	0	-0.013	0.005	8.077	-0.003	-0.003	0.000	0.000	0.000	0.000
33	D	677	LEU	0	-0.016	-0.022	4.211	-0.832	-0.775	0.001	-0.072	0.014	0.000
34	D	678	VAL	0	-0.031	-0.015	4.987	0.413	0.413	0.000	0.000	0.000	0.000
35	D	679	PHE	0	-0.034	-0.012	6.219	0.059	0.059	0.000	0.000	0.000	0.000
36	D	680	ASP	-1	-0.884	-0.940	8.028	0.192	0.192	0.000	0.000	0.000	0.000
37	D	681	TYR	0	-0.072	-0.037	10.745	0.047	0.047	0.000	0.000	0.000	0.000
38	D	682	GLU	-1	-0.894	-0.947	13.414	0.039	0.039	0.000	0.000	0.000	0.000
39	D	683	GLY	0	-0.058	-0.023	16.664	-0.006	-0.006	0.000	0.000	0.000	0.000
40	D	684	SER	0	-0.048	-0.040	18.749	0.012	0.012	0.000	0.000	0.000	0.000
41	D	685	NME	0	0.018	0.026	21.899	0.003	0.003	0.000	0.000	0.000	0.000
42	D	697	ACE	0	-0.041	-0.033	48.146	0.000	0.000	0.000	0.000	0.000	0.000
43	D	698	GLU	-1	-0.939	-0.980	49.184	-0.001	-0.001	0.000	0.000	0.000	0.000
44	D	699	SER	0	-0.112	-0.056	52.486	0.000	0.000	0.000	0.000	0.000	0.000
45	D	700	ASP	-1	-0.781	-0.887	55.470	-0.001	-0.001	0.000	0.000	0.000	0.000
46	D	701	GLN	0	-0.110	-0.056	58.941	0.000	0.000	0.000	0.000	0.000	0.000
47	D	702	ASP	-1	-0.908	-0.960	62.108	0.000	0.000	0.000	0.000	0.000	0.000
48	D	703	GLN	0	-0.075	-0.039	63.889	0.000	0.000	0.000	0.000	0.000	0.000
49	D	704	ASP	-1	-0.903	-0.941	66.342	0.000	0.000	0.000	0.000	0.000	0.000
50	D	705	TYR	0	0.001	-0.020	63.318	0.000	0.000	0.000	0.000	0.000	0.000
51	D	706	ASP	-1	-0.792	-0.903	68.277	0.001	0.001	0.000	0.000	0.000	0.000
52	D	707	TYR	0	-0.004	-0.002	64.399	0.000	0.000	0.000	0.000	0.000	0.000
53	D	708	LEU	0	-0.093	-0.038	66.952	0.000	0.000	0.000	0.000	0.000	0.000
54	D	709	ASN	0	-0.053	-0.047	70.656	0.000	0.000	0.000	0.000	0.000	0.000
55	D	710	GLU	-1	-0.987	-0.968	73.185	0.000	0.000	0.000	0.000	0.000	0.000
56	D	711	TRP	0	-0.017	0.000	64.953	0.000	0.000	0.000	0.000	0.000	0.000
57	D	712	GLY	0	-0.030	-0.019	71.527	0.000	0.000	0.000	0.000	0.000	0.000
58	D	713	ASN	0	0.074	0.024	73.123	0.000	0.000	0.000	0.000	0.000	0.000
59	D	714	ARG	1	0.858	0.918	67.896	-0.005	-0.005	0.000	0.000	0.000	0.000
60	D	715	PHE	0	0.068	0.034	65.748	0.000	0.000	0.000	0.000	0.000	0.000
61	D	716	LYS	1	0.990	1.013	70.931	-0.004	-0.004	0.000	0.000	0.000	0.000
62	D	717	LYS	1	0.934	0.959	71.436	-0.005	-0.005	0.000	0.000	0.000	0.000
63	D	718	LEU	0	0.021	-0.001	66.258	0.000	0.000	0.000	0.000	0.000	0.000
64	D	719	ALA	0	0.045	0.023	70.098	0.000	0.000	0.000	0.000	0.000	0.000
65	D	720	ASP	-1	-0.959	-0.987	72.210	0.003	0.003	0.000	0.000	0.000	0.000
66	D	721	MET	0	-0.144	-0.061	68.539	0.000	0.000	0.000	0.000	0.000	0.000
67	D	722	TYR	0	-0.047	-0.035	64.731	0.000	0.000	0.000	0.000	0.000	0.000
68	D	723	GLY	0	0.045	0.042	69.925	0.000	0.000	0.000	0.000	0.000	0.000
69	D	724	NME	0	-0.042	0.019	71.358	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:629:ACE )